Updated lanczos.F

Vasp transition state theory tools

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Updated lanczos.F

Post by andri »

The Lanczos source file (lanczos.F) has been updated in vtstcode. The following changes were made:

1) It now used the LAPACK routine dstev.f to diagonalize the Lanczos matrix instread of routines from Numerical recipies because of copyright issues.

2) On startup the code searches for a MODECAR file that contains a guess for the initial minimum mode. And at the end of each step a NEWMODECAR is written.

3) Output fixed. All the output is contained in the lanczos.out file and can be accessed by "grep-ing" for the keywords For (forces), Coo (coordinates), Low (lowest mode) and conv. conv is most helpful as it show how the energy, force and lowest mode converge with each translational step. eig shows how the eigenvalue converges within each translational step.

As always, use with caution and report any problems.

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